GENERAL INFO

Title: 000053361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1459.72706913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6989 0.1224 2.7276 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0823 -154.9550 -151.0642 -4.0755 -3.2175 -10.3970

JOB |

Energies

Energy Value Units
SCF Done: -1459.72710698 Eh
Zero-point correction 0.435300 Eh
Thermal correction to Energy 0.458830 Eh
Thermal correction to Enthalpy 0.459775 Eh
Thermal correction to Gibbs Free Energy 0.378824 Eh
Sum of electronic and zero-point Energies -1459.291807 Eh
Sum of electronic and thermal Energies -1459.268277 Eh
Sum of electronic and thermal Enthalpies -1459.267332 Eh
Sum of electronic and thermal Free Energies -1459.348283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7475 -0.4313 2.6823 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9152 -156.8114 -147.8857 -4.5522 3.4859 8.7149

Report data Creative Commons License
This HTML file Creative Commons License